GENERAL INFO

Title: 000107536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -560.734885830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7700 -0.4430 1.5019 1.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7654 -81.0711 -86.9796 4.4321 5.1107 -4.5266

JOB |

Energies

Energy Value Units
SCF Done: -560.734874194 Eh
Zero-point correction 0.286162 Eh
Thermal correction to Energy 0.301209 Eh
Thermal correction to Enthalpy 0.302153 Eh
Thermal correction to Gibbs Free Energy 0.241709 Eh
Sum of electronic and zero-point Energies -560.448713 Eh
Sum of electronic and thermal Energies -560.433665 Eh
Sum of electronic and thermal Enthalpies -560.432721 Eh
Sum of electronic and thermal Free Energies -560.493165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7883 0.4583 1.4878 1.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0966 -80.9932 -87.0792 4.3355 -5.5070 4.5075

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